logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05707144

 MMsINC code: MMs02487998
Type: Neutral
Formula: C9H16N2O2
SMILES:   O=C(N1CCC(CC1)/C(=N\O)/C)C
InChI:   InChI=1/C9H16N2O2/c1-7(10-13)9-3-5-11(6-4-9)8(2)12/h9,13H,3-6H2,1-2H3/b10-7+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=33.1247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -0.12727  SlogP: 1.095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122875  Sterimol/B1: 2.27193  Sterimol/B2: 3.18937  Sterimol/B3: 3.28878
  Sterimol/B4: 5.14915  Sterimol/L: 12.1547 
 
 Surface and Volume Properties
  Accessible surface: 391.341  Positive charged surface: 281.483  Negative charged surface: 109.859  Volume: 187.125
  Hydrophobic surface: 282.255  Hydrophilic surface: 109.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.